N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 342460
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1ccc(cc1)OCC)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C17H21N3O5/c1-3-25-13-6-4-12(5-7-13)11-20(8-9-24-2)16(22)14-10-15(21)19-17(23)18-14/h4-7,10H,3,8-9,11H2,1-2H3,(H2,18,19,21,23)
• InChIKey: IZQIRTYFCHGCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-(4-ethoxybenzyl)-N-(2-methoxyethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.812961
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.28917024
• LogD (pH = 7.4): 0.2731052
• Log P: 0.28937933
• Molar Refractivity: 91.7581 cm^3
• Polarizability: 34.681454 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -2.55
• Polar Surface Area: 104.49 Å^2
• Rotatable Bonds: 8